Correction to Designing QSARs for Parameters of High Throughput Toxicokinetic Models Using Open-Source Descriptors
Daniel E. Dawson, Brandall Ingle, Katherine A. Phillips, John W. Nichols, John F. Wambaugh, Rogelio Tornero‐Velez · Environmental Science & Technology · 2021
The intrinsic metabolic clearance rate (Cl int ) and fraction of chemical unbound in plasma ( f up ) serve as important parameters for high throughput toxicokinetic models, but experimental data are limited for many chemicals. Open-source quantitative structure–activity relationship (QSAR) models for both parameters were developed to offer reliable in silico predictions for a diverse set of chemicals regulated under U.S. law, including pharmaceuticals, pesticides, and industrial chemicals. As a case study to demonstrate their utility, model predictions served as inputs to the TK component of a risk-based prioritization approach based on Bioactivity: Exposure Ratios (BER), in which a BER 1 using either in silico or in vitro parameters (776/850, 91.30%). Thus, the presented QSARs may be suitable for prioritizing the risk posed by many chemicals for which measured in vitro TK data are lacking.